4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile

C33H32ClN5O — CID 59727645

IUPAC4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(NCc4ccccc4Cl)cc(C(=O)N4CCC[C@H]4CN4CCCC4)c3c2)cc1
InChIInChI=1S/C33H32ClN5O/c34-30-8-2-1-6-26(30)21-36-32-19-29(33(40)39-17-5-7-27(39)22-38-15-3-4-16-38)28-18-25(13-14-31(28)37-32)24-11-9-23(20-35)10-12-24/h1-2,6,8-14,18-19,27H,3-5,7,15-17,21-22H2,(H,36,37)/t27-/m0/s1
InChIKeyLBAYSUHYIUICLH-MHZLTWQESA-N
MW550.11 g/mol
LogP6.74
Rot. Bonds7

About 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile

4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (PubChem CID 59727645) has the molecular formula C33H32ClN5O and a molecular weight of 550.11 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
PubChem CID59727645
Molecular FormulaC33H32ClN5O
Molecular Weight550.11 g/mol
Exact Mass549.23
IUPAC Name4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(NCc4ccccc4Cl)cc(C(=O)N4CCC[C@H]4CN4CCCC4)c3c2)cc1
InChIInChI=1S/C33H32ClN5O/c34-30-8-2-1-6-26(30)21-36-32-19-29(33(40)39-17-5-7-27(39)22-38-15-3-4-16-38)28-18-25(13-14-31(28)37-32)24-11-9-23(20-35)10-12-24/h1-2,6,8-14,18-19,27H,3-5,7,15-17,21-22H2,(H,36,37)/t27-/m0/s1
InChIKeyLBAYSUHYIUICLH-MHZLTWQESA-N
XLogP6.74
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
The IUPAC name of 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile (CID 59727645) is 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3nc(NCc4ccccc4Cl)cc(C(=O)N4CCC[C@H]4CN4CCCC4)c3c2)cc1.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
The InChIKey is LBAYSUHYIUICLH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32ClN5O/c34-30-8-2-1-6-26(30)21-36-32-19-29(33(40)39-17-5-7-27(39)22-38-15-3-4-16-38)28-18-25(13-14-31(28)37-32)24-11-9-23(20-35)10-12-24/h1-2,6,8-14,18-19,27H,3-5,7,15-17,21-22H2,(H,36,37)/t27-/m0/s1.
What are the key properties of 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile?
4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile has a molecular weight of 550.11 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methylamino]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinolin-6-yl]benzonitrile is sourced from PubChem (CID 59727645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).